O(+)(4S) + H2(X1Σg(+)) → OH (+)(X3Σ(–)) + H(2S) 反应及其同位素变体中的科里奥利耦合效应：精确的含时量子散射研究。

Coriolis coupling effects in O(+)(4S) + H2(X1Σg(+)) → OH (+)(X3Σ(–)) + H(2S) reaction and its isotopic variants: exact time-dependent quantum scattering study.

机构信息

State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Science, Dalian 116023, China.

出版信息

J Phys Chem A. 2012 Nov 15;116(45):10882-8. doi: 10.1021/jp305612t. Epub 2012 Nov 5.

DOI:10.1021/jp305612t

PMID:23075129

Abstract

The time-dependent wave packet quantum method taking into account the Coriolis coupling (CC) has been employed to investigate the dynamics of O(+) + H(2)/D(2)/HD (v(i) = 0, j(i) = 0) reactions based on an accurate potential energy surface [ Martínez et al. J. Chem. Phys. 2004 , 120 , 4705 ]. Through the comparison between the results with and without CC, the pronounced CC effects have been revealed in the title reactions. Moreover, the calculated results with the CC method can well reproduce the data of close-coupling hyperspherical (CCH) exact quantum method. The calculations demonstrate that the CC effects play an important role in the O(+) + H(2) system.

摘要

考虑到科里奥利耦合（CC）的时变波包量子方法已被用于研究 O(+) + H(2)/D(2)/HD (v(i) = 0, j(i) = 0)反应的动力学，该方法基于精确的势能面 [Martínez 等人，J. Chem. Phys. 2004, 120, 4705]。通过与 CC 方法的比较，在标题反应中揭示了明显的 CC 效应。此外，CC 方法的计算结果可以很好地再现紧密耦合 hyperspherical (CCH) 精确量子方法的数据。计算表明，CC 效应在 O(+) + H(2)体系中起着重要作用。